Action: FUNCSUMHILLS
| Module | function |
|---|---|
| Description | Usage |
| This function is intended to be called by the command line tool sum_hills. It is meant to integrate a HILLS file or an HILLS file interpreted as a histogram in a variety of ways. It is, therefore, not expected that you use this during your dynamics (it will crash!) |   |
| output value | type |
| a scalar | scalar |
Input
The arguments that serve as the input for this action are specified using one or more of the keywords in the following table.
| Keyword | Type | Description |
|---|---|---|
| ARG | scalar | the labels of the values from which the function is calculated |
Further details and examples
This function is intended to be called by the command line tool sum_hills. It is meant to integrate a HILLS file or an HILLS file interpreted as a histogram in a variety of ways. It is, therefore, not expected that you use this during your dynamics (it will crash!)
In the future one could implement periodic integration during the metadynamics or straightforward MD as a tool to check convergence
Examples
There are currently no examples for this keyword.
Syntax
The following table describes the keywords and options that can be used with this action
| Keyword | Type | Default | Description |
|---|---|---|---|
| ARG | input | none | the labels of the values from which the function is calculated |
| NUMERICAL_DERIVATIVES | optional | false | calculate the derivatives for these quantities numerically |
| HILLSFILES | optional | not used | source file for hills creation(may be the same as HILLS) |
| HISTOFILES | optional | not used | source file for histogram creation(may be the same as HILLS) |
| HISTOSIGMA | optional | not used | sigmas for binning when the histogram correction is needed |
| PROJ | optional | not used | only with sumhills: the projection on the CVs |
| KT | optional | not used | only with sumhills: the kt factor when projection on CVs |
| GRID_MIN | optional | not used | the lower bounds for the grid |
| GRID_MAX | optional | not used | the upper bounds for the grid |
| GRID_BIN | optional | not used | the number of bins for the grid |
| GRID_SPACING | optional | not used | the approximate grid spacing (to be used as an alternative or together with GRID_BIN) |
| INTERVAL | optional | not used | set one dimensional INTERVAL |
| OUTHILLS | optional | not used | output file for hills |
| OUTHISTO | optional | not used | output file for histogram |
| INITSTRIDE | optional | not used | stride if you want an initial dump |
| STRIDE | optional | not used | stride when you do it on the fly |
| ISCLTOOL | optional | false | use via plumed command line: calculate at read phase and then go |
| PARALLELREAD | optional | false | read parallel HILLS file |
| NEGBIAS | optional | false | dump negative bias ( -bias ) instead of the free energy: needed in well tempered with flexible hills |
| NOHISTORY | optional | false | to be used with INITSTRIDE: it splits the bias/histogram in pieces without previous history |
| MINTOZERO | optional | false | translate the resulting bias/histogram to have the minimum to zero |
| FMT | optional | not used | the format that should be used to output real numbers |